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First-principles studies on carbon diffusion in tungsten |
| Chi Song(宋驰)1, Xiang-Shan Kong(孔祥山)2, C S Liu(刘长松)2 |
1 College of Science, Jinling Institute of Technology, Nanjing 211169, China;
2 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China |
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Abstract The carbon diffusivity in tungsten is one fundamental and essential factor in the application of tungsten as plasma-facing materials for fusion reactors and substrates for diamond growth. However, data on this are quite scarce and largely scattered. We perform a series of first-principles calculations to predict the diffusion parameters of carbon in tungsten, and evaluate the effect of temperature on them by introducing lattice expansion and phonon vibration. The carbon atom prefers to occupy octahedral interstitial site rather than tetrahedral interstitial site, and the minimum energy path for its diffusion goes through a tetrahedral site. The temperature has little effect on the pre-exponential factor but a marked effect on the activation energy, which linearly increases with the temperature. Our predicted results are well consistent with the experimental data obtained at high temperature (>1800 K) but significantly larger than the experimental results at low temperature (<1800 K).
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Received: 19 June 2019
Revised: 28 September 2019
Accepted manuscript online:
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PACS:
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61.80.-x
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(Physical radiation effects, radiation damage)
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61.82.Bg
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(Metals and alloys)
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| Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2018YFE0308102), the National Natural Science Foundation of China (Grant Nos. 11735015 and 51771185), the Natural Science Foundation of the Jiangsu Higher Education Institutions of China (Grant No. 17KJB140008), and Jinling Institute of Technology, China (Grant Nos. jit-fhxm-201601 and jit-b-201616). |
Corresponding Authors:
Xiang-Shan Kong
E-mail: xskong@issp.ac.cn
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Cite this article:
Chi Song(宋驰), Xiang-Shan Kong(孔祥山), C S Liu(刘长松) First-principles studies on carbon diffusion in tungsten 2019 Chin. Phys. B 28 116106
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